Ab initio supercell calculations on nitrogen-vacancy center in diamond: its electronic structure and hyperfine tensors

Abstract

The nitrogen-vacancy center in diamond is a promising candidate for realizing the spin qubits concept in quantum information. Even though this defect is known for a long time, its electronic structure and other properties have not yet been explored in detail. We study the properties of the nitrogen-vacancy center in diamond through density functional theory within the local spin density approximation, using supercell calculations. While this theory is strictly applicable for ground state properties, we are able to give an estimate for the energy sequence of the excited states of this defect. We also calculate the hyperfine tensors in the ground state. The results clearly show that: (i) the spin density and the appropriate hyperfine constants are spread along a plane and unevenly distributed around the core of the defect; (ii) the measurable hyperfine constants can be found within about 7 A from the vacancy site. These results have important implications on the decoherence of the electron spin which is crucial in realizing the spin qubits in diamond.

28 pages, 7 figures, 2 tables

References in corpus (9)

• Observation of coherent oscillation of a single nuclear spin and realization of a two-qubit conditional quantum gate
• The nitrogen-vacancy center in diamond re-visited
• Photon antibunching in the fluorescence of individual color centers in diamond
• Nonclassical radiation from diamond nanocrystals
• Fault-tolerant Quantum Communication with Minimal Physical Requirements
• Distributed Quantum Computation Based-on Small Quantum Registers
• Polarization and readout of coupled single spins in diamond
• Room-temperature manipulation and decoherence of a single spin in diamond
• Coherence of an optically illuminated single nuclear spin qubit

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